MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02335701

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

Oc1cc(ccc1)C(CCC)(C)c1cc(O)ccc1

InChI:

InChI=1/C17H20O2/c1-3-10-17(2,13-6-4-8-15(18)11-13)14-7-5-9-16(19)12-14/h4-9,11-12,18-19H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2859 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -4.83824	SlogP: 4.2039	Reactive groups: 0

Topological Properties
Globularity: 0.289356	Sterimol/B1: 2.36182	Sterimol/B2: 4.24549	Sterimol/B3: 4.38263
Sterimol/B4: 8.65777	Sterimol/L: 11.8735

Surface and Volume Properties
Accessible surface: 495.128	Positive charged surface: 316.716	Negative charged surface: 178.412	Volume: 267.125
Hydrophobic surface: 357.61	Hydrophilic surface: 137.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.